ID: ALA519002

Max Phase: Preclinical

Molecular Formula: C14H12N2O6

Molecular Weight: 304.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)/C=C/C(=O)Nc1cccc(NC(=O)/C=C/C(=O)O)c1

Standard InChI:  InChI=1S/C14H12N2O6/c17-11(4-6-13(19)20)15-9-2-1-3-10(8-9)16-12(18)5-7-14(21)22/h1-8H,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/b6-4+,7-5+

Standard InChI Key:  SKDIMRRKRVTENP-YDFGWWAZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 304.26

Molecular Weight (Monoisotopic): 304.0695

AlogP: 0.85

#Rotatable Bonds: 6

Polar Surface Area: 132.80

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.90

CX Basic pKa:

CX LogP: 0.81

CX LogD: -6.08

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.58

Np Likeness Score: -0.53

References

1. Fells JI, Tsukahara R, Fujiwara Y, Liu J, Perygin DH, Osborne DA, Tigyi G, Parrill AL..  (2008)  Identification of non-lipid LPA3 antagonists by virtual screening.,  16  (11): [PMID:18467108] [10.1016/j.bmc.2008.04.035]

2. Fells JI, Tsukahara R, Liu J, Tigyi G, Parrill AL..  (2009)  Structure-based drug design identifies novel LPA3 antagonists.,  17  (21): [PMID:19800804] [10.1016/j.bmc.2009.09.022]

Source

Source(1):

• Scientific Literature